tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate

C36H38F3N5O6S — CID 131735670

IUPACtert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1nn(Cc2cc(F)cc(F)c2)c(C)c1-c1cn(C(=O)OC(C)(C)C)c2ncc(-c3ccc(F)c(N(C(=O)OC(C)(C)C)S(C)(=O)=O)c3)cc12
InChIInChI=1S/C36H38F3N5O6S/c1-20-31(21(2)43(41-20)18-22-12-25(37)16-26(38)13-22)28-19-42(33(45)49-35(3,4)5)32-27(28)14-24(17-40-32)23-10-11-29(39)30(15-23)44(51(9,47)48)34(46)50-36(6,7)8/h10-17,19H,18H2,1-9H3
InChIKeyZNSIZVBXCSUJCI-UHFFFAOYSA-N
MW725.79 g/mol
LogP8.13
Rot. Bonds6

About tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 131735670) has the molecular formula C36H38F3N5O6S and a molecular weight of 725.79 g/mol. Its IUPAC name is tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID131735670
Molecular FormulaC36H38F3N5O6S
Molecular Weight725.79 g/mol
Exact Mass725.25
IUPAC Nametert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCc1nn(Cc2cc(F)cc(F)c2)c(C)c1-c1cn(C(=O)OC(C)(C)C)c2ncc(-c3ccc(F)c(N(C(=O)OC(C)(C)C)S(C)(=O)=O)c3)cc12
InChIInChI=1S/C36H38F3N5O6S/c1-20-31(21(2)43(41-20)18-22-12-25(37)16-26(38)13-22)28-19-42(33(45)49-35(3,4)5)32-27(28)14-24(17-40-32)23-10-11-29(39)30(15-23)44(51(9,47)48)34(46)50-36(6,7)8/h10-17,19H,18H2,1-9H3
InChIKeyZNSIZVBXCSUJCI-UHFFFAOYSA-N
XLogP8.13
TPSA125.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.79
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 4-((1-(2-fluoro-4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)methyl)piperidine-1-carboxylate
CID 54581118
Tert-butyl 3-[4-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 68162767
N-[3-(2,4-difluorophenyl)-5-[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]ethanesulfonamide
CID 89501299
N-[2-(2,4-difluorophenyl)-6-[7-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-4-pyridinyl]methanesulfonamide
CID 156047614
Tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-1-yl]ethyl]piperidine-1-carboxylate
CID 10416080
tert-butyl N-[5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 21068482
tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 21068485
tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate
CID 21068491
tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-4-ylmethyl)carbamate
CID 21068492
tert-butyl N-[5-(2-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate
CID 23541207
tert-butyl N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-pyridin-4-ylcarbamate
CID 23541208
tert-butyl N-[1-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 23548222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate (CID 131735670) is tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is Cc1nn(Cc2cc(F)cc(F)c2)c(C)c1-c1cn(C(=O)OC(C)(C)C)c2ncc(-c3ccc(F)c(N(C(=O)OC(C)(C)C)S(C)(=O)=O)c3)cc12.
What is the InChIKey of tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is ZNSIZVBXCSUJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N5O6S/c1-20-31(21(2)43(41-20)18-22-12-25(37)16-26(38)13-22)28-19-42(33(45)49-35(3,4)5)32-27(28)14-24(17-40-32)23-10-11-29(39)30(15-23)44(51(9,47)48)34(46)50-36(6,7)8/h10-17,19H,18H2,1-9H3.
What are the key properties of tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 725.79 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(3,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl-methylsulfonylamino]phenyl]pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 131735670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).